Intramolecular nuclear dynamics in intermolecular Coulombic electron capture - Dataset

Elena M. Jahr published a dataset on figshare in June 2026. It contains calculated cross sections and electron spectra for the Interatomic Coulombic Electron Capture (ICEC) process in a model H+ LiH system. The data includes results from two theoretical approaches: using vibrationally resolved photoionization cross sections and applying the Franck-Condon principle.

Use Cases

• Benchmarking theoretical models of Interatomic Coulombic Electron Capture (ICEC) based on the described cross-section calculations.
• Analyzing the effect of initial vibrational states on ICEC cross sections based on the data for multiple initial states.
• Studying the energy dependence of electron capture into Rydberg states based on the cross-section files for n=2,...,10 states.
• Comparing bound-bound versus bound-dissociative transition cross sections based on the separate files for each type.

Strengths

• Dataset includes results from two distinct theoretical approaches (vibrationally resolved cross sections and Franck-Condon model) for comparison.
• Cross-section calculations cover multiple scenarios: electronic, bound-bound, bound-dissociative, and Rydberg state capture.
• Files specify fixed molecular parameters, such as a separation R = 3.95 Angstrom, providing a consistent model system.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's 318.3 KB size indicates a limited scope focused on a specific model system.

Provenance

Source

Elena M. Jahr via figshare.

Collection Method

Theoretical calculations using analytical models and the Franck-Condon principle.

Freshness

Last updated 2026-06-03 14:02:28; freshness should be verified.